[6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate

C15H15N5O2S — CID 162670266

IUPAC[6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate
SMILESCC(C)N(Cc1ccccc1)c1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O2S/c1-11(2)19(8-12-6-4-3-5-7-12)14-13(20(21)22)15(23-9-16)18-10-17-14/h3-7,10-11H,8H2,1-2H3
InChIKeyMNXVIPJARZFNGB-UHFFFAOYSA-N
MW329.39 g/mol
LogP3.37
Rot. Bonds6

About [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate

[6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 162670266) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID162670266
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name[6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate
SMILESCC(C)N(Cc1ccccc1)c1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O2S/c1-11(2)19(8-12-6-4-3-5-7-12)14-13(20(21)22)15(23-9-16)18-10-17-14/h3-7,10-11H,8H2,1-2H3
InChIKeyMNXVIPJARZFNGB-UHFFFAOYSA-N
XLogP3.37
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate (CID 162670266) is [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate is CC(C)N(Cc1ccccc1)c1ncnc(SC#N)c1[N+](=O)[O-].
What is the InChIKey of [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is MNXVIPJARZFNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-11(2)19(8-12-6-4-3-5-7-12)14-13(20(21)22)15(23-9-16)18-10-17-14/h3-7,10-11H,8H2,1-2H3.
What are the key properties of [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate?
[6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 329.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162670266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).